2-(bromomethyl)oxirane

• ChemBase ID: 107632
• Molecular Formular: C3H5BrO
• Molecular Mass: 136.9752
• Monoisotopic Mass: 135.95237678
• SMILES: BrCC1CO1
• Canonical SMILES: BrCC1CO1
• InChI: InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2
• InChIKey: GKIPXFAANLTWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)oxirane
• IUPAC Traditional name: epibromohydrin
• Synonyms: 2-(Bromomethyl)oxirane; (Bromomethyl)ethylene Oxide; (Bromomethyl)oxirane; (+/-)-(Bromomethyl)oxirane; (+/-)-3-Bromo-1,2-epoxypropane; 1,2-Epoxy-3-bromopropane; 2,3-Epoxypropyl Bromide; 3-Bromo-1,2-epoxypropane; Bromohydrin; NSC 630; Oxiranylmethyl Bromide; Epibromhydrin; EPIBROMOHYDRIN; 1-Bromo-2,3-epoxypropane; Epibromohydrin; 1-溴-2,3-环氧丙烷; 环氧溴丙烷

Database IDs

• CAS Number: 3132-64-7
• EC Number: 221-525-3
• MDL Number: MFCD00005130
• Beilstein Number: 79786
• PubChem SID: 24894378; 162094838; 24868741
• PubChem CID: 18430

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8627767
• LogD (pH = 7.4): 0.8627767
• Log P: 0.8627767
• Molar Refractivity: 23.0405 cm^3
• Polarizability: 9.20019 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40 °C(lit.)
• Boiling Point: 134-136 °C(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 1.601 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.482; n20/D 1.482(lit.)

Safety Information

• RTECS: TX4115000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2558
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-36/37/38-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2558 6.1/PG 1

Product Information

• Purity: ≥97.5% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C3H5BrO

DETAILS

Sigma Aldrich - E1012

Packaging
5, 100, 500 g in glass bottle

Toronto Research Chemicals - E582250

Bromohydrin pyrophosphate enhances antibody-dependent cell-mediated cytotoxicity induced by therapeutic antibodies.

REFERENCES

• Weng, W., et al.: J. Clin. Oncol., 21, 3940 (2003)
• Shields, R., et al.: J. Biol. Chem., 277, 26733 (2003)
• Sicard, H., et al.: J. Immunol. 175, 5471 (2003)